LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# GayBerne ellipsoids in LJ background fluid

units	     lj
atom_style   ellipsoid
dimension    2

lattice	     sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region	     box block 0 20 0 20 -0.5 0.5
create_box   2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
  2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 400 atoms
  Time spent = 0.000466347 secs

set	     group all type/fraction 2 0.1 95392
  45 settings made for type/fraction
set 	     type 1 mass 1.0
  355 settings made for mass
set 	     type 2 mass 1.5
  45 settings made for mass
set 	     type 1 shape 1 1 1
  355 settings made for shape
set 	     type 2 shape 3 1 1
  45 settings made for shape
set	     group all quat/random 18238
  400 settings made for quat/random

compute	     rot all temp/asphere
group	     spheroid type 1
355 atoms in group spheroid
variable     dof equal count(spheroid)+2
compute_modify rot extra/dof ${dof}
compute_modify rot extra/dof 357

velocity     all create 2.4 87287 loop geom

pair_style   gayberne 1.0 3.0 1.0 4.0
pair_coeff   1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff   1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff   2 2 1.0 1.0 1 1 0.2 0 0 0

neighbor     0.8 bin

thermo_style custom step c_rot epair etotal press vol
thermo	     100

timestep     0.002

compute	     q all property/atom quatw quati quatj quatk

#dump	     1 all custom 100 dump.ellipse.gayberne #	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

#dump	     2 all image 100 image.*.jpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  2 pad 4 adiam 1 1.0 adiam 2 2.0

#dump	     3 all movie 100 movie.mpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  3 pad 4 adiam 1 1.0 adiam 2 2.0

fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 	       mtk no pchain 0 tchain 1
fix	     2 all enforce2d

compute_modify 1_temp extra/dof ${dof}
compute_modify 1_temp extra/dof 357

# equilibrate to shrink box around dilute system

run	     2000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 59 59 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair gayberne, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.738 | 4.738 | 4.738 Mbytes
Step c_rot E_pair TotEng Press Volume 
       0    2.2718861            0        2.394      0.04788        20000 
     100    1.7443419            0    1.8381003  0.035765442    20557.278 
     200    2.2768798            0    2.3992621  0.046544845    20618.928 
     300    1.8573086            0    1.9571389   0.04239709    18464.842 
     400    2.1707875 -0.00045989278    2.2870073  0.066725499    13701.839 
     500    1.9710982 -0.014545321    2.0486111   0.12205188    8490.5214 
     600    2.0818888  -0.21572832    1.8356955   0.22333255    4697.3035 
     700    2.1551458  -0.68175426    1.4003368   0.60385996     2541.157 
     800    1.8879651   -1.6357045   0.21794544    1.0826917    1444.4484 
     900    2.1993533   -3.0664068  -0.91036919    3.2142529    925.96691 
    1000    1.4285977   -4.3962037   -2.9651113    3.1830461    744.91324 
    1100     1.933074   -4.9398703   -3.0147256    1.4694937    715.30906 
    1200    2.0872875   -4.5711608   -2.4689861    1.4091154    757.68606 
    1300    1.8950043   -4.1568789   -2.2487345   0.19138859    846.69407 
    1400    2.1773467   -3.7905723   -1.6164698   0.55639059    930.77026 
    1500     1.934954   -3.5505876   -1.6187812    0.2572587    1020.2803 
    1600     2.083004   -3.2707357   -1.1794873   0.68661802    1088.5587 
    1700    1.9434093   -3.2434441   -1.3043926   0.72465775    1136.9866 
    1800    1.9731416   -3.2692426   -1.3364608   0.52887379    1162.1022 
    1900    2.0618126   -3.2264372    -1.162807   0.93455596    1155.8306 
    2000     1.894614   -3.3964158   -1.4932323   0.69021875    1125.7713 
Loop time of 0.349687 on 4 procs for 2000 steps with 400 atoms

Performance: 988313.640 tau/day, 5719.408 timesteps/s
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.17051    | 0.19038    | 0.20513    |   3.1 | 54.44
Neigh   | 0.0039656  | 0.0043136  | 0.0049045  |   0.6 |  1.23
Comm    | 0.054327   | 0.071206   | 0.087044   |   4.9 | 20.36
Output  | 0.00043106 | 0.00062788 | 0.0012097  |   0.0 |  0.18
Modify  | 0.072846   | 0.077488   | 0.081302   |   1.2 | 22.16
Other   |            | 0.005673   |            |       |  1.62

Nlocal:    100 ave 112 max 84 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost:    146.75 ave 156 max 137 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    755.25 ave 889 max 589 min
Histogram: 1 0 1 0 0 0 0 0 0 2

Total # of neighbors = 3021
Ave neighs/atom = 7.5525
Neighbor list builds = 137
Dangerous builds = 80

# run dynamics on dense system

unfix	     1
fix	     1 all nve/asphere

run	     2000
Per MPI rank memory allocation (min/avg/max) = 4.74 | 4.74 | 4.74 Mbytes
Step c_rot E_pair TotEng Press Volume 
    2000     1.894614   -3.3964158   -1.4932323   0.69021875    1125.7713 
    2100    1.8880098   -3.3875135   -1.4857102   0.21017294    1125.7713 
    2200    1.9098636   -3.4103342   -1.5286928   0.58806421    1125.7713 
    2300    1.9069019   -3.4099452    -1.610028   0.63472573    1125.7713 
    2400    1.9773106   -3.4856993   -1.5268537   0.68904883    1125.7713 
    2500    2.0027578   -3.5144588   -1.4900205   0.59925475    1125.7713 
    2600    1.9616631   -3.4744364   -1.5230915   0.26873516    1125.7713 
    2700    1.8601136    -3.362572    -1.487211   0.68399725    1125.7713 
    2800    1.8194391   -3.3190986   -1.5148092   0.62533318    1125.7713 
    2900     1.846505   -3.3451617   -1.5508267   0.60156074    1125.7713 
    3000    1.8894747   -3.3918215   -1.5180241   0.61210219    1125.7713 
    3100     1.866832   -3.3665537   -1.5276291   0.54222093    1125.7713 
    3200    1.8233362    -3.320323   -1.5177672   0.82891257    1125.7713 
    3300    1.7946952   -3.2899252   -1.4974666   0.56782835    1125.7713 
    3400    1.8283468   -3.3286169   -1.5065958    1.0370934    1125.7713 
    3500    1.8538134   -3.3526037   -1.5116661   0.58945341    1125.7713 
    3600    1.7851382   -3.2811082   -1.5306837     0.462114    1125.7713 
    3700    1.7664573   -3.2622701   -1.4774432   0.86540402    1125.7713 
    3800    1.8574677   -3.3592552   -1.5196884   0.45146881    1125.7713 
    3900    1.9139087   -3.4196718   -1.5054647   0.79636137    1125.7713 
    4000    1.9081675   -3.4146407   -1.5285325   0.69377107    1125.7713 
Loop time of 0.379139 on 4 procs for 2000 steps with 400 atoms

Performance: 911539.742 tau/day, 5275.114 timesteps/s
96.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.20177    | 0.23758    | 0.28816    |   7.4 | 62.66
Neigh   | 0.0015984  | 0.001946   | 0.0022459  |   0.6 |  0.51
Comm    | 0.046169   | 0.093409   | 0.13456    |  11.9 | 24.64
Output  | 0.00048614 | 0.00087821 | 0.0016096  |   0.0 |  0.23
Modify  | 0.02563    | 0.029633   | 0.034698   |   2.0 |  7.82
Other   |            | 0.01569    |            |       |  4.14

Nlocal:    100 ave 117 max 87 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost:    152.5 ave 169 max 131 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs:    771.25 ave 988 max 612 min
Histogram: 1 0 1 0 1 0 0 0 0 1

Total # of neighbors = 3085
Ave neighs/atom = 7.7125
Neighbor list builds = 45
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00
